[Pw_forum] DFT+U

[Vi Vo]

Dear Prof. Faccio,

Thank you!

Vi 





________________________________
From: Ricardo Faccio <rfaccio at fq.edu.uy>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thu, June 10, 2010 12:50:26 PM
Subject: Re: [Pw_forum] DFT+U

  
Hi
If you use GGA pseudos, then you will get 
GGA+U results.
Regards
Ricardo
 
-------------------------------------------------------------------------
  
Dr. Ricardo Faccio
  Prof. Adjunto de Física 
  Mail: 
Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, 
Universidad de la República
       Av. Gral. 
Flores 2124, C.C. 1157
       C.P. 11800, 
Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 924 
98 
59
              
598 2 929 06 48
  Fax:    598 2 9241906
  
Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
---------------------------------------------------------------------------------
----- Original Message ----- 
>From: Vi Vo 
>To: pw_forum at pwscf.org 
>Sent: Thursday, June 10, 2010 4:47 
>  PM
>Subject: [Pw_forum] DFT+U
>
>
>Dear PWSCF users,
>
>In the PW_INPUT, I see there is an option for 
>  using LDA+U.  Is it true that only LDA can be used with QE.  How 
>  about GGA+U and PBE+U?  Are they implemented? 
>
>Thank you very 
>  much,
>
>Vi Vo
>Chemical 
>  Engineering Department
>University 
>  of Houston
>
________________________________
 > _______________________________________________
>Pw_forum mailing 
>  list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>


      
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